NP-MRD: Showing NP-Card for 1,3,4,5-Tetracaffeoylquinic acid (NP0051577)

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Record Information

Version

2.0

Created at

2022-04-27 22:53:22 UTC

Updated at

2022-04-27 22:53:23 UTC

NP-MRD ID

NP0051577

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3,4,5-Tetracaffeoylquinic acid

Description

1,3,4,5-Tetracaffeoylquinic acid is found in family Asteraceae spp. and Pluchea symphytifolia.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200532D          

 61 65  0  0  1  0            999 V2000
    1.0828   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3276   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -4.7570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6131   -5.1695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8986   -4.7570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8986   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -6.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6131   -8.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -8.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6131  -10.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6131  -10.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4710   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6144   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6144   -6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
  5 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 30 31  2  0  0  0  0
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 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
  4 34  1  1  0  0  0
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 57 60  1  0  0  0  0
 56 61  1  0  0  0  0
M  END

     RDKit          3D

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 20 72  1  0
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 29 78  1  0
 28 77  1  0
 26 76  1  0
 24 75  1  0
 23 74  1  0
M  END


  Mrv1652304282200532D          

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    5.8999   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0118   -3.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152   -2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455   -1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8509   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
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  6  7  1  0  0  0  0
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 11 12  2  0  0  0  0
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 26 31  1  0  0  0  0
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 29 33  1  0  0  0  0
  4 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 41 46  1  0  0  0  0
  2 47  1  6  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  1 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
 57 60  1  0  0  0  0
 56 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@@]1(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H](C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41-,43-/m1/s1

> <INCHI_KEY>
VTHDRBWIVRFQKI-JKFZLWCBSA-N

> <FORMULA>
C43H36O18

> <MOLECULAR_WEIGHT>
840.743

> <EXACT_MASS>
840.190164319

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
82.14747434409321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4R,5R)-1,3,4,5-tetrakis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
7.011750465999999

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.661382370728212

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1745781113802227

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283761016888868

> <JCHEM_POLAR_SURFACE_AREA>
304.34000000000003

> <JCHEM_REFRACTIVITY>
213.82320000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4R,5R)-1,3,4,5-tetrakis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0       2.021  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.011  -6.570   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.345  -7.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.345  -8.880   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.011  -9.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.677  -8.880   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.677  -7.340   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.344  -9.650   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.344 -11.190   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.677 -11.960   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.990 -11.960   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.324 -11.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.657 -11.960   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.657 -13.500   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.991 -14.270   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.325 -13.500   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.325 -11.960   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.991 -11.190   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.658 -11.190   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -7.658 -14.270   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.011 -11.190   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.345 -11.960   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.679 -11.190   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.345 -13.500   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.011 -14.270   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.011 -15.810   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.345 -16.580   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.345 -18.120   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.011 -18.890   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.677 -18.120   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.677 -16.580   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.344 -18.890   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.011 -20.430   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.679  -9.650   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.012  -8.880   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.012  -7.340   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.346  -9.650   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.680  -8.880   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.013  -9.650   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.347  -8.880   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.681  -9.650   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.681 -11.190   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.347 -11.960   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.013 -11.190   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.014 -11.960   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      15.014  -8.880   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.474  -3.943   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.518  -5.657   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.505  -5.657   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.022  -7.105   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.485  -4.478   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.002  -4.745   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.992  -3.565   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.508  -3.833   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.498  -2.653   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.972  -1.206   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.455  -0.939   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.465  -2.118   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.961  -0.026   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -7.015  -2.921   0.000  0.00  0.00           O+0
CONECT    1    2   50                                                       
CONECT    2    1    3    7   47                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   34                                                  
CONECT    5    4    6   21                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17                                                            
CONECT   20   16                                                            
CONECT   21    5   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30                                                            
CONECT   33   29                                                            
CONECT   34    4   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47    2   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50    1   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
CONECT   60   57                                                            
CONECT   61   56                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₃₆O₁₈

Average Mass

840.7430 Da

Monoisotopic Mass

840.19016 Da

IUPAC Name

(1R,3R,4R,5R)-1,3,4,5-tetrakis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

Traditional Name

(1R,3R,4R,5R)-1,3,4,5-tetrakis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)[C@@]1(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H](C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41-,43-/m1/s1

InChI Key

VTHDRBWIVRFQKI-JKFZLWCBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
family Asteraceae spp.	-	KNApSAcK
Neurolaena lobata	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.46	ALOGPS
logP	7.01	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	304.34 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	213.82 m³·mol⁻¹	ChemAxon
Polarizability	82.15 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 1,3,4,5-Tetracaffeoylquinic acid (NP0051577)

MOL for NP0051577 (1,3,4,5-Tetracaffeoylquinic acid)

3D MOL for NP0051577 (1,3,4,5-Tetracaffeoylquinic acid)

3D SDF for NP0051577 (1,3,4,5-Tetracaffeoylquinic acid)

3D-SDF for NP0051577 (1,3,4,5-Tetracaffeoylquinic acid)

PDB for NP0051577 (1,3,4,5-Tetracaffeoylquinic acid)

3D PDB for NP0051577 (1,3,4,5-Tetracaffeoylquinic acid)

SMILES for NP0051577 (1,3,4,5-Tetracaffeoylquinic acid)

INCHI for NP0051577 (1,3,4,5-Tetracaffeoylquinic acid)

Structure for NP0051577 (1,3,4,5-Tetracaffeoylquinic acid)

3D Structure for NP0051577 (1,3,4,5-Tetracaffeoylquinic acid)